ACCESSION: MSBNK-Athens_Univ-AU280903
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2809
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-23-7 80562-38-5
CH$LINK: CHEBI
17650
CH$LINK: CHEMSPIDER
5551
CH$LINK: COMPTOX
DTXSID7020714
CH$LINK: HMDB
HMDB00063
CH$LINK: INCHIKEY
JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG
C00735
CH$LINK: LIPIDMAPS
LMST02030001
CH$LINK: NIKKAJI
J1.908I
CH$LINK: PUBCHEM
CID:5754
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.787 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 363.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00xs-0971000000-e184a49f26962925eb89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0688 C9H9+ 1 117.0699 -9.22
119.0846 C9H11+ 1 119.0855 -7.73
121.064 C8H9O+ 1 121.0648 -6.13
122.0667 C7[13]CH9O+ 1 122.0687 -16.1
123.0798 C8H11O+ 1 123.0804 -5.6
124.0832 C7[13]CH11O+ 1 124.0843 -9.05
128.0612 C10H8+ 1 128.0621 -6.88
129.0691 C10H9+ 1 129.0699 -6
131.0851 C10H11+ 1 131.0855 -2.95
133.0649 C9H9O+ 1 133.0648 0.98
133.1006 C10H13+ 1 133.1012 -4.29
135.079 C9H11O+ 1 135.0804 -10.71
135.1166 C10H15+ 1 135.1168 -1.52
136.0843 C8[13]CH11O+ 1 136.0843 0.01
137.0593 C8H9O2+ 1 137.0597 -2.76
137.0943 C9H13O+ 1 137.0961 -12.76
139.075 C8H11O2+ 1 139.0754 -2.6
141.0691 C11H9+ 1 141.0699 -5.21
142.0769 C11H10+ 1 142.0777 -5.83
143.0848 C11H11+ 1 143.0855 -5.4
144.0879 C10[13]CH11+ 1 144.0894 -10.91
145.0648 C10H9O+ 1 145.0648 -0.25
145.1 C11H13+ 1 145.1012 -7.78
146.1029 C10[13]CH13+ 1 146.1051 -14.68
147.0796 C10H11O+ 1 147.0804 -5.57
147.116 C11H15+ 1 147.1168 -5.35
148.1193 C10[13]CH15+ 1 148.1207 -9.86
149.0952 C10H13O+ 1 149.0961 -6
149.1315 C11H17+ 1 149.1325 -6.82
150.0971 C9[13]CH13O+ 1 150.1 -19.03
151.0741 C9H11O2+ 1 151.0754 -8.56
153.0904 C9H13O2+ 1 153.091 -4.08
155.0839 C12H11+ 1 155.0855 -10.54
156.09 C12H12+ 1 156.0934 -21.18
157.0638 C11H9O+ 1 157.0648 -6.29
157.0996 C12H13+ 1 157.1012 -10.23
158.1041 C11[13]CH13+ 1 158.1051 -6.1
159.0788 C11H11O+ 1 159.0804 -10.28
159.1162 C12H15+ 1 159.1168 -3.75
160.118 C11[13]CH15+ 1 160.1207 -17.09
161.095 C11H13O+ 1 161.0961 -7.04
161.1327 C12H17+ 1 161.1325 1.39
162.0967 C10[13]CH13O+ 1 162.1 -20.17
163.111 C11H15O+ 1 163.1117 -4.27
164.1142 C10[13]CH15O+ 1 164.1156 -8.56
167.0843 C13H11+ 1 167.0855 -7.24
168.0915 C13H12+ 1 168.0934 -11.28
169.0998 C13H13+ 1 169.1012 -7.88
170.1043 C12[13]CH13+ 1 170.1051 -4.49
171.079 C12H11O+ 1 171.0804 -8.46
171.1157 C13H15+ 1 171.1168 -6.53
172.1224 C13H16+ 1 172.1247 -12.95
173.0948 C12H13O+ 1 173.0961 -7.7
173.132 C13H17+ 1 173.1325 -2.84
174.098 C11[13]CH13O+ 1 174.1 -11.37
175.0746 C11H11O2+ 1 175.0754 -4.08
175.11 C12H15O+ 1 175.1117 -9.69
176.1144 C11[13]CH15O+ 1 176.1156 -6.82
177.0894 C11H13O2+ 1 177.091 -9.29
177.1251 C12H17O+ 1 177.1274 -12.77
179.0839 C14H11+ 1 179.0855 -8.85
181.1001 C14H13+ 1 181.1012 -5.98
182.1064 C14H14+ 1 182.109 -14.31
183.1162 C14H15+ 1 183.1168 -3.57
184.1198 C13[13]CH15+ 1 184.1207 -5.17
185.0955 C13H13O+ 1 185.0961 -3.05
185.1313 C14H17+ 1 185.1325 -6.61
186.0984 C12[13]CH13O+ 1 186.1 -8.51
186.1363 C13[13]CH17+ 1 186.1364 -0.19
187.1107 C13H15O+ 1 187.1117 -5.83
187.1497 C14H19+ 2 187.1481 8.35
188.1147 C12[13]CH15O+ 1 188.1156 -4.98
189.1266 C13H17O+ 1 189.1274 -4.07
191.104 C12H15O2+ 1 191.1067 -14.13
193.0996 C15H13+ 1 193.1012 -8.35
193.1206 C12H17O2+ 1 193.1223 -8.8
194.1087 C15H14+ 1 194.109 -1.7
195.115 C15H15+ 1 195.1168 -9.26
197.0942 C14H13O+ 1 197.0961 -9.56
197.1311 C15H17+ 1 197.1325 -7.23
199.1114 C14H15O+ 1 199.1117 -1.68
199.1473 C15H19+ 1 199.1481 -4.04
201.1261 C14H17O+ 1 201.1274 -6.39
203.1062 C13H15O2+ 1 203.1067 -2.4
203.1399 C14H19O+ 1 203.143 -15.51
205.1207 C13H17O2+ 1 205.1223 -7.96
207.116 C16H15+ 1 207.1168 -4.14
208.1196 C16H16+ 1 208.1247 -24.14
209.0963 C15H13O+ 1 209.0961 0.77
209.1326 C16H17+ 1 209.1325 0.73
210.1376 C15[13]CH17+ 1 210.1364 5.73
211.1096 C15H15O+ 1 211.1117 -10.15
211.1482 C16H19+ 1 211.1481 0.14
212.1194 C15H16O+ 1 212.1196 -1.02
213.1262 C15H17O+ 1 213.1274 -5.81
213.163 C16H21+ 1 213.1638 -3.71
214.1318 C15H18O+ 1 214.1352 -15.82
215.1423 C15H19O+ 1 215.143 -3.46
216.1446 C14[13]CH19O+ 1 216.1469 -11
217.123 C14H17O2+ 1 217.1223 3.32
219.1139 C17H15+ 1 219.1168 -13.51
219.1377 C14H19O2+ 1 219.138 -1.08
220.1229 C17H16+ 1 220.1247 -8
221.1318 C17H17+ 1 221.1325 -3.22
222.137 C17H18+ 1 222.1403 -14.92
223.1089 C16H15O+ 1 223.1117 -12.91
223.1479 C17H19+ 1 223.1481 -1.14
225.127 C16H17O+ 1 225.1274 -1.68
225.1616 C17H21+ 1 225.1638 -9.52
226.1285 C15[13]CH17O+ 1 226.1313 -12.58
227.1418 C16H19O+ 1 227.143 -5.34
227.1758 C17H23+ 1 227.1794 -16.09
228.1473 C15[13]CH19O+ 1 228.1469 1.66
229.1563 C16H21O+ 1 229.1587 -10.47
231.138 C15H19O2+ 1 231.138 0.05
233.1311 C18H17+ 1 233.1325 -5.75
234.138 C18H18+ 1 234.1403 -9.79
235.1115 C17H15O+ 1 235.1117 -1.23
235.1475 C18H19+ 1 235.1481 -2.63
237.1273 C17H17O+ 1 237.1274 -0.44
237.1649 C18H21+ 2 237.1638 4.56
239.143 C17H19O+ 1 239.143 -0.13
239.1794 C18H23+ 2 239.1794 -0.05
240.1462 C16[13]CH19O+ 1 240.1469 -3.02
241.158 C17H21O+ 1 241.1587 -2.87
241.1958 C18H25+ 2 241.1951 2.84
242.1608 C16[13]CH21O+ 1 242.1626 -7.49
243.1376 C16H19O2+ 1 243.138 -1.5
243.1742 C17H23O+ 1 243.1743 -0.41
244.1787 C16[13]CH23O+ 1 244.1782 1.74
245.1532 C16H21O2+ 1 245.1536 -1.61
247.147 C19H19+ 1 247.1481 -4.75
249.1257 C18H17O+ 1 249.1274 -6.63
249.1637 C19H21+ 2 249.1638 -0.15
250.1696 C19H22+ 1 250.1716 -8.14
251.1422 C18H19O+ 1 251.143 -3.34
251.181 C19H23+ 2 251.1794 6.34
252.148 C18H20O+ 1 252.1509 -11.44
252.1879 C18[13]CH23+ 1 252.1833 18.23
253.1226 C17H17O2+ 1 253.1223 1.08
253.1548 C18H21O+ 1 253.1587 -15.27
254.1645 C18H22O+ 1 254.1665 -8.09
255.1735 C18H23O+ 1 255.1743 -3.1
257.1539 C17H21O2+ 1 257.1536 1.28
259.1701 C17H23O2+ 1 259.1693 3.07
261.1482 C16H21O3+ 1 261.1485 -1.12
261.1636 C20H21+ 2 261.1638 -0.75
263.1418 C19H19O+ 1 263.143 -4.87
263.1807 C20H23+ 2 263.1794 4.88
265.1569 C19H21O+ 1 265.1587 -6.64
266.1655 C19H22O+ 1 266.1665 -3.94
267.1368 C18H19O2+ 1 267.138 -4.44
267.1738 C19H23O+ 1 267.1743 -2.05
268.1809 C19H24O+ 1 268.1822 -4.82
269.1536 C18H21O2+ 1 269.1536 0.06
269.1897 C19H25O+ 1 269.19 -1.2
270.1592 C17[13]CH21O2+ 1 270.1575 6.1
270.1944 C18[13]CH25O+ 1 270.1939 1.88
271.1697 C18H23O2+ 1 271.1693 1.63
273.1622 C21H21+ 1 273.1638 -5.74
279.1731 C20H23O+ 1 279.1743 -4.58
281.155 C19H21O2+ 1 281.1536 4.89
281.1899 C20H25O+ 1 281.19 -0.26
282.1936 C19[13]CH25O+ 1 282.1939 -1.09
283.1688 C19H23O2+ 1 283.1693 -1.63
284.1763 C19H24O2+ 1 284.1771 -2.61
285.1843 C19H25O2+ 1 285.1849 -2.11
286.1888 C19H26O2+ 1 286.1927 -13.85
287.1991 C19H27O2+ 1 287.2006 -5.21
291.1733 C21H23O+ 1 291.1743 -3.75
292.1792 C20[13]CH23O+ 1 292.1782 3.14
297.1849 C20H25O2+ 1 297.1849 0.05
298.1889 C19[13]CH25O2+ 1 298.1888 0.26
299.1608 C19H23O3+ 1 299.1642 -11.24
299.1984 C20H27O2+ 1 299.2006 -7.21
303.1949 C19H27O3+ 1 303.1955 -1.92
309.1845 C21H25O2+ 1 309.1849 -1.4
310.1897 C20[13]CH25O2+ 1 310.1888 3.01
315.1919 C20H27O3+ 1 315.1955 -11.24
327.1948 C21H27O3+ 1 327.1955 -2.07
328.1989 C20[13]CH27O3+ 1 328.1994 -1.37
345.2039 C21H29O4+ 1 345.206 -6.15
363.2163 C21H31O5+ 1 363.2166 -0.85
364.2226 C20[13]CH31O5+ 1 364.2205 5.8
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
117.0688 436 30
119.0846 1164 80
121.064 14460 999
122.0667 1604 110
123.0798 3304 228
124.0832 300 20
128.0612 484 33
129.0691 1016 70
131.0851 2348 162
133.0649 788 54
133.1006 1776 122
135.079 3292 227
135.1166 1104 76
136.0843 432 29
137.0593 376 25
137.0943 884 61
139.075 412 28
141.0691 1116 77
142.0769 360 24
143.0848 3728 257
144.0879 500 34
145.0648 596 41
145.1 4584 316
146.1029 392 27
147.0796 2240 154
147.116 4808 332
148.1193 692 47
149.0952 1488 102
149.1315 648 44
150.0971 308 21
151.0741 508 35
153.0904 388 26
155.0839 1760 121
156.09 340 23
157.0638 456 31
157.0996 3536 244
158.1041 428 29
159.0788 2056 142
159.1162 2892 199
160.118 516 35
161.095 2620 181
161.1327 900 62
162.0967 404 27
163.111 4656 321
164.1142 596 41
167.0843 648 44
168.0915 352 24
169.0998 2956 204
170.1043 660 45
171.079 1448 100
171.1157 2680 185
172.1224 1196 82
173.0948 3100 214
173.132 1932 133
174.098 468 32
175.0746 324 22
175.11 3412 235
176.1144 516 35
177.0894 408 28
177.1251 1012 69
179.0839 444 30
181.1001 1248 86
182.1064 460 31
183.1162 2580 178
184.1198 472 32
185.0955 1840 127
185.1313 2104 145
186.0984 340 23
186.1363 484 33
187.1107 3928 271
187.1497 672 46
188.1147 644 44
189.1266 1816 125
191.104 468 32
193.0996 840 58
193.1206 324 22
194.1087 360 24
195.115 1532 105
197.0942 1020 70
197.1311 1480 102
199.1114 1292 89
199.1473 1336 92
201.1261 1348 93
203.1062 780 53
203.1399 872 60
205.1207 1016 70
207.116 1364 94
208.1196 456 31
209.0963 540 37
209.1326 2640 182
210.1376 644 44
211.1096 876 60
211.1482 1240 85
212.1194 320 22
213.1262 2244 155
213.163 452 31
214.1318 816 56
215.1423 1188 82
216.1446 336 23
217.123 364 25
219.1139 380 26
219.1377 512 35
220.1229 408 28
221.1318 1184 81
222.137 540 37
223.1089 1036 71
223.1479 1820 125
225.127 3432 237
225.1616 1068 73
226.1285 652 45
227.1418 1892 130
227.1758 536 37
228.1473 408 28
229.1563 920 63
231.138 904 62
233.1311 368 25
234.138 364 25
235.1115 512 35
235.1475 716 49
237.1273 572 39
237.1649 560 38
239.143 2628 181
239.1794 572 39
240.1462 724 50
241.158 5052 349
241.1958 324 22
242.1608 1140 78
243.1376 796 54
243.1742 1896 130
244.1787 332 22
245.1532 496 34
247.147 656 45
249.1257 484 33
249.1637 1908 131
250.1696 724 50
251.1422 1804 124
251.181 1468 101
252.148 828 57
252.1879 368 25
253.1226 344 23
253.1548 960 66
254.1645 344 23
255.1735 652 45
257.1539 384 26
259.1701 320 22
261.1482 368 25
261.1636 700 48
263.1418 544 37
263.1807 564 38
265.1569 1024 70
266.1655 688 47
267.1368 528 36
267.1738 4976 343
268.1809 3208 221
269.1536 1040 71
269.1897 5344 369
270.1592 316 21
270.1944 848 58
271.1697 548 37
273.1622 632 43
279.1731 1116 77
281.155 580 40
281.1899 2092 144
282.1936 508 35
283.1688 648 44
284.1763 304 21
285.1843 728 50
286.1888 728 50
287.1991 824 56
291.1733 2124 146
292.1792 680 46
297.1849 2772 191
298.1889 792 54
299.1608 360 24
299.1984 592 40
303.1949 1568 108
309.1845 4868 336
310.1897 1104 76
315.1919 772 53
327.1948 4916 339
328.1989 1408 97
345.2039 952 65
363.2163 2736 189
364.2226 740 51
//
